Ligand |
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| Ligand Name: 4'-{1-[(2R)-2-phenylpiperidine-1-carbonyl]-1H-1,2,4-triazol-3-yl}-[1,1'-biphenyl]-4-carboxylic acid | ||
| Canonical SMILES: OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1 | ||
| Standard InChI: InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-22(14-10-19)25-28-18-31(29-25)27(34)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H,32,33)/t24-/m1/s1 | ||
| HET Code: 6WG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H24N4O3 | Mol. Weight: 452.18484 | logP: 5.5056 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 88.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 124 | A | 16.93 | - | Hydrazide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 59 nM |